
 CHEMBL1773283

 60 63  0  0  0  0  0  0  0  0999 V2000
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    6.1084    6.1212    2.6139 N   0  0  0  0  0
    5.7718    7.0059    3.5659 C   0  0  0  0  0
    6.0699    8.3107    3.6090 N   0  0  0  0  0
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    7.2470    9.9987    2.2531 N   0  0  0  0  0
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    4.6911   15.2831    5.1845 O   0  0  0  0  0
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    4.8067   10.4965    3.6505 F   0  0  0  0  0
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    2.2012   -0.6161   -1.0511 H   0  0  0  0  0
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    4.7064   -2.4661   -1.1672 H   0  0  0  0  0
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    4.4956   -2.0103   -3.6704 H   0  0  0  0  0
    5.7493   -0.7564   -3.5325 H   0  0  0  0  0
    5.8896    2.5551   -2.5814 H   0  0  0  0  0
    6.7226    2.7695   -1.0491 H   0  0  0  0  0
    7.0245    4.7781   -2.4685 H   0  0  0  0  0
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    7.8660   14.7396    6.6299 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1773283

>  <PubChem CID>
53630410

>  <Formula>
C22H26FN5O4S2

>  <Molecular Weight>
507.599000

>  <IUPAC Name>
tert-butyl 4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylpiperidine-1-carboxylate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)SC2=NC=NC3=C2C=NN3C4=C(C=C(C=C4)S(=O)(=O)C)F

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)SC2=NC=NC3=C2C=NN3C4=C(C=C(C=C4)S(=O)(=O)C)F

>  <InChI Std. ID>
InChI=1S/C22H26FN5O4S2/c1-22(2,3)32-21(29)27-9-7-14(8-10-27)33-20-16-12-26-28(19(16)24-13-25-20)18-6-5-15(11-17(18)23)34(4,30)31/h5-6,11-14H,7-10H2,1-4H3

>  <InChI Key>
KRCCTTRJUJRZKA-UHFFFAOYSA-N

